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BDBM343740

E3L015002
Internal ID: BDB015002
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB015002/BDB015002.sdf
Basic Properties
Compound ID
E3L015002
Internal ID
BDB015002
Molecular formula
C33H36N4O3
Molecular weight
536.676000
Exact mass
536.278741
XLogP
4.6324
TPSA
70.8300
HBA / HBD
5 / 1
Rotatable bonds
9
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 5500.00000000 nM
1 activity record(s) imported
InChIKey
YPIIXZUJYKUDKY-UHFFFAOYSA-N
SMILES
O=C(c1ccc(Cn2ccc(-c3ccc(OCC(O)CN4CCc5ccccc5C4)cc3)n2)cc1)N1CCCC1
Aliases
BDBM343740 (preferred) [4-[[3-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]pyrazol-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone (source_name) BDBM343740 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q9BQA1 WDR77;MEP50;WD45;HKMT1069;Nbla10071
Methylosome protein WDR77		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM343740 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM343740 Open - 10.7270/Q26975QQ
PubChem CID90335155 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1ccc(Cn2ccc(-c3ccc(OCC(O)CN4CCc5ccccc5C4)cc3)n2)cc1)N1CCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB015002/BDB015002.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB015002/BDB015002.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB015002/BDB015002.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB015002/BDB015002.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB015002/BDB015002.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM343740 IC50 5500 nM Low DOI: 10.7270/Q26975QQ 1